Information card for entry 1502475

Structure parameters

• Formula: C17 H14 O2
• Calculated formula: C17 H14 O2
• SMILES: O=c1c2ccccc2oc(c1C)Cc1ccccc1
• Title of publication: Efficient assembly of chromone skeleton from 2,3-allenoic acids and benzynes.
• Authors of publication: Chai, Guobi; Qiu, Youai; Fu, Chunling; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5196 - 5199
• a: 15.3311 ± 0.0005 Å
• b: 8.9614 ± 0.0002 Å
• c: 18.9054 ± 0.0006 Å
• α: 90°
• β: 103.569 ± 0.004°
• γ: 90°
• Cell volume: 2524.88 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No